Drug Discovery papers, 2023–2026

Key findings

• Drug Discovery went from 79 papers in 2023 to 211 in 2026, roughly 2.7x in three years.
• NeurIPS publishes the most Drug Discovery work: 234 papers from 2023 to 2026, 40% of the four-venue total.
• The fastest-growing overlap is with Applications · chemistry physics and earth sciences: papers tagged with both rose from 1 in 2023 to 42 in 2026.
• Among the 5 topics under Health and Life Sciences, it ranks #2 by 2026 paper count; the fastest grower in the group, Clinical NLP, is up 3.2x versus 2.7x here.

Representative papers

Spread across years and venues so every edition shows up

• NeurIPS 2026ACER: Towards Generalizable Protein-ligand Co-folding
• ICML 2026Adaptive Symmetry Discovery for Dynamical System Identification
• ICLR 2026Bures Generalized Category Discovery
• CVPR 2026Learning Like Humans Analogical Concept Learning for Generalized Category Discovery
• NeurIPS 2025AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
• ICML 2025Explicit Discovery of Nonlinear Symmetries from Dynamic Data
• ICLR 2025CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
• CVPR 2025Adaptive Part Learning for Fine-Grained Generalized Category Discovery: A Plug-and-Play Enhancement
• NeurIPS 2024A SARS-CoV-2 Interaction Dataset and VHH Sequence Corpus for Antibody Language Models
• ICML 2024Amortized Equation Discovery in Hybrid Dynamical Systems
• ICLR 2024Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment
• CVPR 2024Federated Generalized Category Discovery
• NeurIPS 2023An Optimization-based Approach To Node Role Discovery in Networks: Approximating Equitable Partitions
• ICML 2023A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining
• ICLR 2023Context-enriched molecule representations improve few-shot drug discovery
• CVPR 2023Bootstrap Your Own Prior: Towards Distribution-Agnostic Novel Class Discovery
• NeurIPS 2026Active Flow Expansion for Out-of-Distribution Discovery: from Theory to Molecules
• ICML 2026CURE: Consistency-under-Unified Semantic Regularization for Generalized Category Discovery
• ICLR 2026Exploring Synthesizable Chemical Space with Iterative Pathway Refinements
• CVPR 2026TAR Token-Aware Refinement for Fine-grained Generalized Category Discovery

All Drug Discovery papers

164 papers, page 1 of 4

1. ICML 2026Adaptive Symmetry Discovery for Dynamical System Identification
2. ICML 2026APEX: Approximate-but-exhaustive search for ultra-large combinatorial synthesis libraries
3. ICML 2026Asymmetric Contrastive Objectives for Efficient Phenotypic Screening
4. ICML 2026Automatic Pruning Discovery for Large Language Models
5. ICML 2026AutoNumerics-Zero: Automated Discovery of State-of-the-Art Mathematical Functions
6. ICML 2026Behavioral Mode Discovery for Fine-tuning Multimodal Generative Policies
7. ICML 2026Causal Discovery for Irregularly Time Series with Consistency Guarantees
8. ICML 2026CauScale: Neural Causal Discovery at Scale
9. ICML 2026CB-SLICE: Concept-Based Interpretable Error Slice Discovery
10. ICML 2026COLLIE: Guiding Skill Discovery in Semantically Coherent Latent Space
11. ICML 2026Contrastive Geometric Learning Unlocks Unified Structure- and Ligand-Based Drug Design
12. ICML 2026Coordinated Disentanglement with Iterative Mode Discovery Under Hidden Correlations
13. ICML 2026CURE: Consistency-under-Unified Semantic Regularization for Generalized Category Discovery
14. ICML 2026DeCoDe: Decoupling Binding Position and Molecular Conformation in 3D Ligand Diffusion for Structure-Based Drug Design
15. ICML 2026DeltaEvolve: Accelerating Scientific Discovery through Momentum-Driven Evolution
16. ICML 2026Demystifying Multimodal Biomolecular Co-design With Intrinsic Geodesic Coupling
17. ICML 2026Discovering Symmetry Groups with Flow Matching
18. ICML 2026EvoEGF-Mol: Evolving Exponential Geodesic Flow for Structure-based Drug Design
19. ICML 2026FlexiFlow: decomposable flow matching for generation of flexible molecular ensemble
20. ICML 2026From Holo Pockets to Electron Density: GPT-style Drug Design with Density
21. ICML 2026Game-Theoretic Co-Evolution for LLM-Based Heuristic Discovery
22. ICML 2026Generalized Boundary FDR Control under Arbitrary Dependence: An Approach on Closure Principle
23. ICML 2026Geometric Pocket-Centric Protein Encoding for Polypharmacology-Guided Multi-Target Drug Design
24. ICML 2026Global Directional Priors with Local Statistical Validation for Scalable Causal Discovery
25. ICML 2026Identifying Latent Concepts and Structures for Generalized Category Discovery
26. ICML 2026Interpretable Discovery of One-parameter Subgroups: A Modular Framework for Elliptical, Hyperbolic, and Parabolic Symmetries
27. ICML 2026Interpretable Neural ODEs for Gene Regulatory Network Discovery under Perturbations
28. ICML 2026LakeQA: An Exploratory QA Benchmark over a Million-Scale Data Lake
29. ICML 2026Learning Interpretable Options by Identifying Reward Diffusion Bottlenecks in Reinforcement Learning
30. ICML 2026Learning the Interaction Prior for Protein-Protein Interaction Prediction: A Model-Agnostic Approach
31. ICML 2026Many Needles in a Haystack: Active Hit Discovery for Perturbation Experiments
32. ICML 2026MOOSE-Star: Unlocking Tractable Training for Scientific Discovery by Breaking the Complexity Barrier
33. ICML 2026Multi-View Causal Discovery without Non-Gaussianity: Identifiability and Algorithms
34. ICML 2026One Intervention per Component is Enough: Towards Identifiability in Linear Stochastic Dynamics from Steady State
35. ICML 2026Optimal Pricing for Data-Augmented AutoML Marketplaces
36. ICML 2026OptMaster: A DAG-Based Framework for Formulation and Heuristic Discovery in Optimization
37. ICML 2026PACER: Acyclic Causal Discovery from Large-scale Interventional Data
38. ICML 2026PartCo: Part-Level Correspondence Priors Enhance Category Discovery
39. ICML 2026PDFBench: A Benchmark for De Novo Protein Design from Function
40. ICML 2026Power-Boosted Granger-Causal Discovery for Large Heterogeneous Panel Data
41. ICML 2026Principle-Evolvable Scientific Discovery via Uncertainty Minimization
42. ICML 2026Protein Circuit Tracing via Cross-layer Transcoders
43. ICML 2026Proteo-R1: Reasoning Foundation Models for De Novo Protein Design
44. ICML 2026Prototype Transformer: Towards Language Model Architectures Interpretable by Design
45. ICML 2026Reading the Cell, Designing the Cure: Perturbation-Conditioned Molecular Diffusion for Function-Oriented Drug Design
46. ICML 2026Regret-Based Federated Causal Discovery with Unknown Interventions
47. ICML 2026Reliable Confidence Alignment for Generalized Category Discovery
48. ICML 2026RL4RLA: Teaching ML to Discover Randomized Linear Algebra Algorithms Through Curriculum Design and Graph-Based Search
49. ICML 2026Root Cause Analysis of Failures in Microservices via Bayesian Root Cause Discovery
50. ICML 2026Skewness-Robust Causal Discovery in Location-Scale Noise Models

FAQ

How many Drug Discovery papers were published at NeurIPS, ICLR, ICML and CVPR from 2023 to 2026?

578 in total: 79 in 2023, 125 in 2024, 163 in 2025, 211 in 2026.

How many Drug Discovery papers are at NeurIPS 2026?

NeurIPS 2026 has 100 Drug Discovery papers, versus 64 the year before.

How many Drug Discovery papers are at ICLR 2026?

ICLR 2026 has 37 Drug Discovery papers, versus 48 the year before.

How many Drug Discovery papers are at ICML 2026?

ICML 2026 has 63 Drug Discovery papers, versus 39 the year before.

How many Drug Discovery papers are at CVPR 2026?

CVPR 2026 has 11 Drug Discovery papers, versus 12 the year before.

Which conference publishes the most Drug Discovery papers?

NeurIPS, with 234 papers from 2023 to 2026.